HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pbca (61) | 8.316 | 18.125 | 13.142 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.976 | 17.578 | 13.132 | 90.00 | 90.00 | 90.00 | -1200.685 eV | 1.20% | Download CIF |
| MACE-OFF | Pbca (61) | 8.254 | 17.623 | 13.030 | 90.00 | 90.00 | 90.00 | -201117.004 kJ/mol | 0.73% | Download CIF |
| UMA Best | Pbca (61) | 8.341 | 18.233 | 13.129 | 90.00 | 90.00 | 90.00 | -1197.022 eV | 0.17% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.965 | 17.519 | 13.152 | 90.00 | 90.00 | 90.00 | -1200.690 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.969 | 18.745 | 13.215 | 90.00 | 90.00 | 90.00 | -201116.716 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.230 | 19.154 | 13.058 | 90.00 | 90.00 | 90.00 | -1196.574 eV | 1.22% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.